tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate

C31H48N2O4S — CID 19757897

IUPACtert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
SMILESCCCCCCCCCCN(CCCN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H48N2O4S/c1-6-7-8-9-10-11-12-16-24-32(30(34)37-31(3,4)5)25-17-26-33(28-18-14-13-15-19-28)38(35,36)29-22-20-27(2)21-23-29/h13-15,18-23H,6-12,16-17,24-26H2,1-5H3
InChIKeyWNQWNPWSFFCREU-UHFFFAOYSA-N
MW544.80 g/mol
LogP7.96
Rot. Bonds16

About tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate

tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate (PubChem CID 19757897) has the molecular formula C31H48N2O4S and a molecular weight of 544.80 g/mol. Its IUPAC name is tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
PubChem CID19757897
Molecular FormulaC31H48N2O4S
Molecular Weight544.80 g/mol
Exact Mass544.33
IUPAC Nametert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
SMILESCCCCCCCCCCN(CCCN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H48N2O4S/c1-6-7-8-9-10-11-12-16-24-32(30(34)37-31(3,4)5)25-17-26-33(28-18-14-13-15-19-28)38(35,36)29-22-20-27(2)21-23-29/h13-15,18-23H,6-12,16-17,24-26H2,1-5H3
InChIKeyWNQWNPWSFFCREU-UHFFFAOYSA-N
XLogP7.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
tert-butyl N,N-dipentylcarbamate
CID 65142743
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
N-(1-amino-2-methylpropan-2-yl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 119523871
methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
CID 10485120
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672265
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid
CID 21239375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate (CID 19757897) is tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate is CCCCCCCCCCN(CCCN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate?
The InChIKey is WNQWNPWSFFCREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O4S/c1-6-7-8-9-10-11-12-16-24-32(30(34)37-31(3,4)5)25-17-26-33(28-18-14-13-15-19-28)38(35,36)29-22-20-27(2)21-23-29/h13-15,18-23H,6-12,16-17,24-26H2,1-5H3.
What are the key properties of tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate?
tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate has a molecular weight of 544.80 g/mol, XLogP of 7.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate is sourced from PubChem (CID 19757897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).